Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
- DrugBank Accession Number
- DB06997
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide (DB06997)
- Weight
- Average: 422.3842
Monoisotopic: 422.119046808 - Chemical Formula
- C22H16F2N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor receptor Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-acyl-phenylureas
- Alternative Parents
- Diarylethers / Phenylacetamides / Pyrrolopyridines / Phenoxy compounds / Phenol ethers / Fluorobenzenes / N-acyl ureas / Aryl fluorides / Pyridines and derivatives / Pyrroles show 9 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Diaryl ether / Dicarboximide / Ether show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BMPOCDJEXAXXEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
- IUPAC Name
- 1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea
- SMILES
- FC1=CC=C(CC(=O)NC(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CN4)C=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11560856
- PubChem Substance
- 99443468
- ChemSpider
- 9735630
- BindingDB
- 50271895
- ChEMBL
- CHEMBL503090
- ZINC
- ZINC000016052749
- PDBe Ligand
- 320
- PDB Entries
- 3ctj
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0021 mg/mL ALOGPS logP 3.99 ALOGPS logP 3.73 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 11.32 Chemaxon pKa (Strongest Basic) 4.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.11 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.44 m3·mol-1 Chemaxon Polarizability 39.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9936 Blood Brain Barrier + 0.9857 Caco-2 permeable - 0.6188 P-glycoprotein substrate Non-substrate 0.5539 P-glycoprotein inhibitor I Non-inhibitor 0.5761 P-glycoprotein inhibitor II Non-inhibitor 0.7814 Renal organic cation transporter Non-inhibitor 0.8114 CYP450 2C9 substrate Non-substrate 0.7709 CYP450 2D6 substrate Non-substrate 0.8325 CYP450 3A4 substrate Non-substrate 0.5408 CYP450 1A2 substrate Non-inhibitor 0.5561 CYP450 2C9 inhibitor Non-inhibitor 0.5133 CYP450 2D6 inhibitor Non-inhibitor 0.8269 CYP450 2C19 inhibitor Non-inhibitor 0.5756 CYP450 3A4 inhibitor Non-inhibitor 0.7821 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7272 Ames test Non AMES toxic 0.7719 Carcinogenicity Non-carcinogens 0.8427 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 2.6074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8964 hERG inhibition (predictor II) Non-inhibitor 0.8187
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0960700000-ac90040291094253de92 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6490100000-218a52dbc0c7b38c8494 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9810100000-b67e521273f5d16a107f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ei-1920300000-b9e7520175be30783444 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-9d4a7431326a79a421a5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2900100000-a9bcf166929b08b63af8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.17198 predictedDeepCCS 1.0 (2019) [M+H]+ 198.56754 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.63759 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including proliferation, scattering, morphogenesis and survival. Ligand binding at the cell surface induces autophosphorylation of MET on its intracellular domain that provides docking sites for downstream signaling molecules. Following activation by ligand, interacts with the PI3-kinase subunit PIK3R1, PLCG1, SRC, GRB2, STAT3 or the adapter GAB1. Recruitment of these downstream effectors by MET leads to the activation of several signaling cascades including the RAS-ERK, PI3 kinase-AKT, or PLCgamma-PKC. The RAS-ERK activation is associated with the morphogenetic effects while PI3K/AKT coordinates prosurvival effects. During embryonic development, MET signaling plays a role in gastrulation, development and migration of neuronal precursors, angiogenesis and kidney formation. During skeletal muscle development, it is crucial for the migration of muscle progenitor cells and for the proliferation of secondary myoblasts (By similarity). In adults, participates in wound healing as well as organ regeneration and tissue remodeling. Promotes also differentiation and proliferation of hematopoietic cells. May regulate cortical bone osteogenesis (By similarity)
- Specific Function
- Atp binding
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52